1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-methyl-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione

C23H21FN8O2 — CID 16729474

IUPAC1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-methyl-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione
SMILESC/N=C(\c1ccccc1)N1CCN(C(=O)C(=O)c2c[nH]c3c(-n4ccnn4)ncc(F)c23)CC1
InChIInChI=1S/C23H21FN8O2/c1-25-21(15-5-3-2-4-6-15)30-9-11-31(12-10-30)23(34)20(33)16-13-26-19-18(16)17(24)14-27-22(19)32-8-7-28-29-32/h2-8,13-14,26H,9-12H2,1H3/b25-21+
InChIKeyWOWJPFQRAGCQAJ-NJNXFGOHSA-N
MW460.47 g/mol
LogP1.69
Rot. Bonds4

About 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-methyl-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione

1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-methyl-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 16729474) has the molecular formula C23H21FN8O2 and a molecular weight of 460.47 g/mol. Its IUPAC name is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-methyl-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-methyl-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione
PubChem CID16729474
Molecular FormulaC23H21FN8O2
Molecular Weight460.47 g/mol
Exact Mass460.18
IUPAC Name1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-methyl-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione
SMILESC/N=C(\c1ccccc1)N1CCN(C(=O)C(=O)c2c[nH]c3c(-n4ccnn4)ncc(F)c23)CC1
InChIInChI=1S/C23H21FN8O2/c1-25-21(15-5-3-2-4-6-15)30-9-11-31(12-10-30)23(34)20(33)16-13-26-19-18(16)17(24)14-27-22(19)32-8-7-28-29-32/h2-8,13-14,26H,9-12H2,1H3/b25-21+
InChIKeyWOWJPFQRAGCQAJ-NJNXFGOHSA-N
XLogP1.69
TPSA112.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-methyl-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-methyl-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione (CID 16729474) is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-methyl-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-methyl-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-methyl-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione is C/N=C(\c1ccccc1)N1CCN(C(=O)C(=O)c2c[nH]c3c(-n4ccnn4)ncc(F)c23)CC1.
What is the InChIKey of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-methyl-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione?
The InChIKey is WOWJPFQRAGCQAJ-NJNXFGOHSA-N. The full InChI is InChI=1S/C23H21FN8O2/c1-25-21(15-5-3-2-4-6-15)30-9-11-31(12-10-30)23(34)20(33)16-13-26-19-18(16)17(24)14-27-22(19)32-8-7-28-29-32/h2-8,13-14,26H,9-12H2,1H3/b25-21+.
What are the key properties of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-methyl-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione?
1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-methyl-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 460.47 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-methyl-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 16729474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).